Chem
J-GLOBAL ID：201007080948529119   Nikkaji number：J2.795.904K

Aeruginopeptin 95B

アエルギノペプチン95B
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C55H77N9O17
Molecular formula furigana： C55-H77-N9-O17
Molecular weight： 1136.267
InChI： InChI=1S/C55H77N9O17/c1-7-27(2)42-55(80)81-30(5)44(61-47(72)36(21-23-40(56)70)57-50(75)43(28(3)65)60-49(74)39(69)26-32-13-17-34(67)18-14-32)51(76)62-45(33-15-19-35(68)20-16-33)52(77)58-37-22-24-41(71)64(53(37)78)46(29(4)66)54(79)63(6)38(48(73)59-42)25-31-11-9-8-10-12-31/h8-15,17-19,27-30,33,35-39,41-46,65-69,71H,7,16,20-26H2,1-6H3,(H2,56,70)(H,57,75)(H,58,77)(H,59,73)(H,60,74)(H,61,72)(H,62,76)/t27-,28+,29+,30+,33?,35?,36-,37-,38-,39+,41+,42-,43-,44?,45?,46?/m0/s1
InChI key： AFZUWKAETFWZOT-BOLSITHASA-N
SMILES： CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)C(NC(=O)C(NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C1CCC(O)C=C1)C2=O
Systematic name  (3)：
  • (2R,3S,6S,9S,12R,14S,17S,20S)-17-ベンジル-20-[(S)-1-メチルプロピル]-12-ヒドロキシ-6-(4-ヒドロキシ-2-シクロヘキセニル)-14-[(R)-1-ヒドロキシエチル]-3-[[N-[(2R)-2-ヒドロキシ-3-(4-ヒドロキシフェニル)プロパノイル]-L-Thr-L-Gln-]アミノ]-2,16-ジメチル-9,13-メタノ-1-オキサ-5,8,13,16,19-ペンタアザシクロヘニコサン-4,7,15,18,21,22-ヘキサオン
  • (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-ベンジル-8-[(2S)-ブタン-2-イル]-21-ヒドロキシ-15-(4-ヒドロキシシクロヘキサ-2-エン-1-イル)-2-[(1R)-1-ヒドロキシエチル]-4,11-ジメチル-3,6,9,13,16,22-ヘキサオキソ-10-オキサ-1,4,7,14,17-ペンタアザビシクロ[16.3.1]ドコサン-12-イル]-2-[(2S,3R)-3-ヒドロキシ-2-[(2R)-2-ヒドロキシ-3-(4-ヒドロキシフェニル)プロパンアミド]ブタンアミド]ペンタンジアミド
  • (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-(4-hydroxycyclohex-2-en-1-yl)-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S,3R)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]butanamido]pentanediamide
Other name (3)：
  • (2R,3S,6S,9S,12R,14S,17S,20S)-17-Benzyl-20-[(S)-1-methylpropyl]-12-hydroxy-6-(4-hydroxy-2-cyclohexenyl)-14-[(R)-1-hydroxyethyl]-3-[[N-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-Thr-L-Gln-]amino]-2,16-dimethyl-9,13-methano-1-oxa-5,8,13,16,19-pentaazacyclohenicosane-4,7,15,18,21,22-hexaone
  • Aeruginopeptin 95B
  • アエルギノペプチン95B
CAS registry number： 152510-32-2
KEGG COMPOUND： C15745
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